2-[[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-5-methylimidazole-1-carbonyl]-methylamino]ethyl ethyl carbonate

C17H27N7O4S — CID 10002530

IUPAC2-[[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-5-methylimidazole-1-carbonyl]-methylamino]ethyl ethyl carbonate
SMILESCCOC(=O)OCCN(C)C(=O)n1cnc(CSCCN/C(=N/C)NC#N)c1C
InChIInChI=1S/C17H27N7O4S/c1-5-27-17(26)28-8-7-23(4)16(25)24-12-22-14(13(24)2)10-29-9-6-20-15(19-3)21-11-18/h12H,5-10H2,1-4H3,(H2,19,20,21)
InChIKeyBDGHHTNHYVACAP-UHFFFAOYSA-N
MW425.52 g/mol
LogP1.14
Rot. Bonds9

About 2-[[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-5-methylimidazole-1-carbonyl]-methylamino]ethyl ethyl carbonate

2-[[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-5-methylimidazole-1-carbonyl]-methylamino]ethyl ethyl carbonate (PubChem CID 10002530) has the molecular formula C17H27N7O4S and a molecular weight of 425.52 g/mol. Its IUPAC name is 2-[[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-5-methylimidazole-1-carbonyl]-methylamino]ethyl ethyl carbonate.

Molecular Properties

Compound Name2-[[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-5-methylimidazole-1-carbonyl]-methylamino]ethyl ethyl carbonate
PubChem CID10002530
Molecular FormulaC17H27N7O4S
Molecular Weight425.52 g/mol
Exact Mass425.18
IUPAC Name2-[[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-5-methylimidazole-1-carbonyl]-methylamino]ethyl ethyl carbonate
SMILESCCOC(=O)OCCN(C)C(=O)n1cnc(CSCCN/C(=N/C)NC#N)c1C
InChIInChI=1S/C17H27N7O4S/c1-5-27-17(26)28-8-7-23(4)16(25)24-12-22-14(13(24)2)10-29-9-6-20-15(19-3)21-11-18/h12H,5-10H2,1-4H3,(H2,19,20,21)
InChIKeyBDGHHTNHYVACAP-UHFFFAOYSA-N
XLogP1.14
TPSA133.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-5-methylimidazole-1-carbonyl]-methylamino]ethyl ethyl carbonate?
The IUPAC name of 2-[[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-5-methylimidazole-1-carbonyl]-methylamino]ethyl ethyl carbonate (CID 10002530) is 2-[[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-5-methylimidazole-1-carbonyl]-methylamino]ethyl ethyl carbonate.
What is the SMILES notation for 2-[[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-5-methylimidazole-1-carbonyl]-methylamino]ethyl ethyl carbonate?
The canonical SMILES for 2-[[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-5-methylimidazole-1-carbonyl]-methylamino]ethyl ethyl carbonate is CCOC(=O)OCCN(C)C(=O)n1cnc(CSCCN/C(=N/C)NC#N)c1C.
What is the InChIKey of 2-[[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-5-methylimidazole-1-carbonyl]-methylamino]ethyl ethyl carbonate?
The InChIKey is BDGHHTNHYVACAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O4S/c1-5-27-17(26)28-8-7-23(4)16(25)24-12-22-14(13(24)2)10-29-9-6-20-15(19-3)21-11-18/h12H,5-10H2,1-4H3,(H2,19,20,21).
What are the key properties of 2-[[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-5-methylimidazole-1-carbonyl]-methylamino]ethyl ethyl carbonate?
2-[[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-5-methylimidazole-1-carbonyl]-methylamino]ethyl ethyl carbonate has a molecular weight of 425.52 g/mol, XLogP of 1.14, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-5-methylimidazole-1-carbonyl]-methylamino]ethyl ethyl carbonate is sourced from PubChem (CID 10002530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).